CID 53480003

Gpetn(24:0/20:5)

Structural Information

Molecular Formula
C49H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,34,36,47H,3-5,7,9-11,13,15-17,19,21-27,29,31-33,35,37-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,30-28-,36-34-/t47-/m1/s1
InChIKey
LCOHLLHCHKOAFN-VNJNDTHMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

849.62476 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.63204 298.7
[M+Na]+ 872.61398 302.3
[M-H]- 848.61748 289.3
[M+NH4]+ 867.65858 304.2
[M+K]+ 888.58792 305.8
[M+H-H2O]+ 832.62202 287.9
[M+HCOO]- 894.62296 298.5
[M+CH3COO]- 908.63861 306.0
[M+Na-2H]- 870.59943 275.9
[M]+ 849.62421 295.3
[M]- 849.62531 295.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.